| 封闭性硼烷B15H15^2—（D3h）的结构及稳定性的从头算分析 |
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| 引用本文： | 姜心田,石进超.封闭性硼烷B15H15^2—（D3h）的结构及稳定性的从头算分析[J].西北大学学报,1998,28(6):503-505. |
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| 作者姓名： | 姜心田 石进超 |
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| 作者单位： | 陕西师范大学化学系，西北大学化学系，北京理工大学化工与材料学院 |
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| 摘 要： | 利用量子化学从头算方法在ＨＦ／６－３１Ｇ水平上，优化计算了带两个负电荷的封闭型硼烷Ｂ１５Ｈ２－１５（Ｄ３ｈ）的结构，能量和正则振动频率。结果表明，它是ＨＦ／６－３１Ｇ势能超曲面上的真实稳定点。理论预测，它在化学上和动力学上都是稳定的。
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| 关 键 词： | 硼烷 量子化学从头算 原子簇 |
Abinitio Theoretical Analysis of the Structure and Stability for Closo Boron Hydride B 15 H 2- 15 (D 3h ) |
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| Jiang Xintian,Shi Jinchao,Li Qianshu,Peng Xiaoqi.Abinitio Theoretical Analysis of the Structure and Stability for Closo Boron Hydride B 15 H 2- 15 (D 3h )[J].Journal of Northwest University(Natural Science Edition),1998,28(6):503-505. |
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| Authors: | Jiang Xintian Shi Jinchao Li Qianshu Peng Xiaoqi |
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| Institution: | Jiang Xintian 1) Shi Jinchao 2) Li Qianshu 3) Peng Xiaoqi 2) |
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| Abstract: | The geometrical structure of the doubly negative charged closo boron hydride B 15 H 2- 15 (D 3h ) was optimized at the HF/6-31G level,and its energies and normal mode vibrational frequencies were computed at the same level by using abinitio molecular theory.The calculated results show that it would be indeed a stationary point on its HF/6-31G potential hypersurface and predicted to be both chemically and kinetically stable. |
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| Keywords: | boron hydride abinitio molecular theory atomic cluster |
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